(2S)-1-[(tert-butoxy)carbonyl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 39128
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: C1=C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/t7-/m0/s1
• InChIKey: BMIGSRMSSCUMAZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid
• Synonyms: Boc-3,4-dehydro-L-proline; Boc-3,4-Dehydro-L-proline; (S)-1-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 51154-06-4
• MDL Number: MFCD00037896
• PubChem SID: 161002435; 24891653
• PubChem CID: 688391

CALCULATED PROPERTIES

• Acid pKa: 3.862087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50631243
• LogD (pH = 7.4): -2.0968206
• Log P: 1.135945
• Molar Refractivity: 53.868 cm^3
• Polarizability: 20.681448 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-50
• Safety Statements: 26-60-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%